Information card for entry 4348773

Structure parameters

• Formula: C36 H44 Br12 Cd2 Hg4 N4 O4 S4
• Calculated formula: C36 H44 Br12 Cd2 Hg4 N4 O4 S4
• SMILES: c1c2C[O]3CC[S]4Cc5[n]6c(ccc5)C[S]5CC[O]7Cc([n]2[Cd]34657[Br][Hg]2([Br][Hg]([Br]2)([Br][Cd]23456[n]7c8cccc7C[O]4CC[S]6Cc4[n]2c(C[S]5CC[O]3C8)ccc4)Br)Br)cc1.[Br]1[Hg](Br)(Br)[Br][Hg]1(Br)Br
• Title of publication: Group 12 Metal Complexes of an 18-Membered N₂O₂S₂ Macrocycle Incorporating Two Pyridines: First Examples of an Infinite Mercury(I) Complex and a Dumbbell-Shaped Heteronuclear Complex with a Macrocyclic Ligand.
• Authors of publication: Seo, Sujin; Ju, Huiyeong; Kim, Seulgi; Park, In-Hyeok; Lee, Eunji; Lee, Shim Sung
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 11028 - 11039
• a: 18.1345 ± 0.0008 Å
• b: 15.4618 ± 0.0007 Å
• c: 22.5463 ± 0.0013 Å
• α: 90°
• β: 112.757 ± 0.002°
• γ: 90°
• Cell volume: 5829.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No